5T54

LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH BLOOD GROUP A ANTIGEN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-05
Detector	RAYONIX MX340-HS
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	78.829, 44.820, 65.771
Unit cell angles	90.00, 100.05, 90.00

Refinement procedure

Resolution	38.814 - 1.650
R-factor	0.1511
Rwork	0.150
R-free	0.17710
RMSD bond length	0.022
RMSD bond angle	2.016
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.063	0.036	0.300
Rmeas	0.075
Rpim	0.039
Total number of observations	178921
Number of reflections	52931
<I/σ(I)>	8.4
Completeness [%]	96.9	93.9	74.3
Redundancy	3.4	3.6	2.2
CC(1/2)		0.997	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	PROTEIN CONCENTRATION 5-8 MG/ML IN 0.05 M HEPES BUFFER (pH 7.5) AND 0.15 M NACL, PRECIPITANT: 25% (W/W) PEG1500, 0.1 M NACL, 0.1 M BIS-TRI PROPANE (pH 9.0), DROPLETS RATIO: 1:1